HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | C2/c (15) | 26.542 | 10.089 | 19.590 | 90.00 | 128.72 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 25.969 | 9.929 | 19.019 | 90.00 | 128.06 | 90.00 | -2796.040 eV | 1.17% | Download CIF |
| MACE-OFF | C2/c (15) | 26.062 | 10.036 | 18.989 | 90.00 | 128.01 | 90.00 | -283740.837 kJ/mol | 0.97% | Download CIF |
| UMA Best | C2/c (15) | 26.288 | 10.076 | 19.351 | 90.00 | 128.22 | 90.00 | -2780.689 eV | 0.43% | Download CIF |
| GAFF+MACE | C2/c (15) | 25.219 | 9.686 | 19.033 | 90.00 | 125.96 | 90.00 | -2795.874 eV | 2.23% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 25.428 | 9.707 | 18.895 | 90.00 | 125.74 | 90.00 | -283741.085 kJ/mol | 2.20% | Download CIF |
| GAFF+UMA | C2/c (15) | 25.663 | 9.799 | 19.386 | 90.00 | 125.81 | 90.00 | -2780.713 eV | 1.47% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.